Chen Teng-Teng, Li Wan-Lu, Chen Wei-Jia, Yu Xiao-Hu, Dong Xin-Ran, Li Jun, Wang Lai-Sheng
Department of Chemistry, Brown University, Providence, RI, 02912, USA.
Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, 100084, Beijing, China.
Nat Commun. 2020 Jun 2;11(1):2766. doi: 10.1038/s41467-020-16532-x.
The discovery of borospherenes unveiled the capacity of boron to form fullerene-like cage structures. While fullerenes are known to entrap metal atoms to form endohedral metallofullerenes, few metal atoms have been observed to be part of the fullerene cages. Here we report the observation of a class of remarkable metallo-borospherenes, where metal atoms are integral parts of the cage surface. We have produced LaB and TbB and probed their structures and bonding using photoelectron spectroscopy and theoretical calculations. Global minimum searches revealed that the most stable structures of LnB are hollow cages with D symmetry. The B-framework in the LnB cages can be viewed as consisting of two triangular B motifs connected by three B units, forming three shared B rings which are coordinated to the three Ln atoms on the cage surface. These metallo-borospherenes represent a new class of unusual geometry that has not been observed in chemistry heretofore.
硼球烯的发现揭示了硼形成类富勒烯笼状结构的能力。虽然已知富勒烯能够捕获金属原子以形成内嵌金属富勒烯，但很少观察到金属原子成为富勒烯笼的一部分。在此，我们报告了一类引人注目的金属硼球烯的观测结果，其中金属原子是笼表面的组成部分。我们制备了LaB和TbB，并使用光电子能谱和理论计算对它们的结构和键合进行了探究。全局最小值搜索表明，LnB最稳定的结构是具有D对称性的中空笼。LnB笼中的硼框架可视为由两个三角形硼基序通过三个硼单元连接而成，形成三个共享的硼环，这些硼环与笼表面的三个Ln原子配位。这些金属硼球烯代表了一类迄今为止在化学领域尚未观察到的新型特殊几何结构。
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